Bagremycin E

Details

• Internal ID: 1e5b62fc-6f3b-4ccc-82ee-f467c6487266
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (4-ethenylphenyl) 4-hydroxybenzoate
• SMILES (Canonical): C=CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)O
• SMILES (Isomeric): C=CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)O
• InChI: InChI=1S/C15H12O3/c1-2-11-3-9-14(10-4-11)18-15(17)12-5-7-13(16)8-6-12/h2-10,16H,1H2
• InChI Key: LFLCXRGSQJKGBK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (4-ethenylphenyl) 4-hydroxybenzoate
• RefChem:116337
• 4-Ethenylphenyl 4-hydroxybenzoic acid
• CHEMBL4129271
• SCHEMBL20695774
• CHEBI:207443

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6309	63.09%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7833	78.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9209	92.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7662	76.62%
P-glycoprotein inhibitior	-	0.9211	92.11%
P-glycoprotein substrate	-	0.9742	97.42%
CYP3A4 substrate	-	0.5770	57.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8171	81.71%
CYP3A4 inhibition	-	0.6616	66.16%
CYP2C9 inhibition	-	0.8715	87.15%
CYP2C19 inhibition	+	0.5137	51.37%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.5858	58.58%
CYP2C8 inhibition	+	0.7319	73.19%
CYP inhibitory promiscuity	-	0.7098	70.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6016	60.16%
Carcinogenicity (trinary)	Non-required	0.5228	52.28%
Eye corrosion	-	0.9529	95.29%
Eye irritation	+	0.9831	98.31%
Skin irritation	-	0.5973	59.73%
Skin corrosion	-	0.9892	98.92%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7986	79.86%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.5333	53.33%
skin sensitisation	+	0.7860	78.60%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7111	71.11%
Estrogen receptor binding	+	0.9169	91.69%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	-	0.5381	53.81%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.7192	71.92%
PPAR gamma	+	0.8187	81.87%
Honey bee toxicity	-	0.7662	76.62%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	92.78%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.53%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.37%	91.11%
CHEMBL3194	P02766	Transthyretin	90.43%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.24%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.72%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	87.13%	92.51%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.09%	94.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.10%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.26%	85.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132607004
• LOTUS: LTS0153603
• wikiData: Q104170893